NPs Basic Information
|
Name |
Trienylfuranol A
|
| Molecular Formula | C11H16O2 | |
| IUPAC Name* |
(2S,3S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-ol
|
|
| SMILES |
C[C@@H]1C[C@@H]([C@@H](O1)/C=C/C=C/C=C)O
|
|
| InChI |
InChI=1S/C11H16O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9-12H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11+/m1/s1
|
|
| InChIKey |
XJOZSWBFUXEXNS-HSKYSHELSA-N
|
|
| Synonyms |
Trienylfuranol A; J3.642.155J; (2S,3S,5R)-2-[(1E,3E)-Hexa-1,3,5-triene-1-yl]-5-methyltetrahydrofuran-3-ol
|
|
| CAS | NA | |
| PubChem CID | 132571658 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 180.24 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.676 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.524 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.351 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.73 | Plasma Protein Binding (PPB): | 21.97% |
| Volume Distribution (VD): | 0.981 | Fu: | 49.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.324 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.217 | CYP2D6-substrate: | 0.891 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.205 |
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ADMET: Excretion
| Clearance (CL): | 5.159 | Half-life (T1/2): | 0.494 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.459 |
| Drug-inuced Liver Injury (DILI): | 0.673 | AMES Toxicity: | 0.738 |
| Rat Oral Acute Toxicity: | 0.812 | Maximum Recommended Daily Dose: | 0.539 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.863 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.951 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003427 |  |
0.500 | D0Z4EI |  |
0.182 | ||
| ENC003425 |  |
0.500 | D04CSZ |  |
0.182 | ||
| ENC003396 |  |
0.286 | D0CL9S |  |
0.155 | ||
| ENC004074 |  |
0.271 | D0V0IX |  |
0.152 | ||
| ENC004110 |  |
0.232 | D07HZY |  |
0.148 | ||
| ENC002508 |  |
0.222 | D01GYT |  |
0.146 | ||
| ENC005694 |  |
0.222 | D0R2KF |  |
0.145 | ||
| ENC004396 |  |
0.222 | D0FG6M |  |
0.144 | ||
| ENC001421 |  |
0.222 | D0X5XU |  |
0.143 | ||
| ENC002015 |  |
0.217 | D06FEA |  |
0.141 | ||